1-(furan-3-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 379797
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cocc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cocc1)Cn1cncc1
• InChI: InChI=1S/C17H20N6O2/c1-21-15(10-22-8-5-18-12-22)19-20-16(21)13-2-6-23(7-3-13)17(24)14-4-9-25-11-14/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
• InChIKey: ZUPDRLHPMZYBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furoyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67362833
• LogD (pH = 7.4): -0.20885883
• Log P: -0.14814934
• 摩尔折射率: 93.5389 cm^3
• 极化性: 34.035275 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.88
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4